1-{2-[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 849514
• 分子式: C13H14ClN7
• 平均质量: 303.75016
• 单一同位素质量: 303.09992116
• SMILES: n1(c(nc(n1)C)CCn1nnnc1)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)n1nc(nc1CCn1cnnn1)C
• InChI: InChI=1S/C13H14ClN7/c1-9-7-11(14)3-4-12(9)21-13(16-10(2)17-21)5-6-20-8-15-18-19-20/h3-4,7-8H,5-6H2,1-2H3
• InChIKey: RBWJBIKQAPYMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• 别名: 1-{2-[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2972217
• LogD (pH = 7.4): 2.297423
• Log P: 2.2974255
• 摩尔折射率: 94.1798 cm^3
• 极化性: 30.13134 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.73
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4